(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C19H23NO7S — CID 118050814

IUPAC(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CCCCO)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C19H23NO7S/c1-19(17(22)23,28(2,25)26)12-16-13-20(18(24)27-16)15-9-7-14(8-10-15)6-4-3-5-11-21/h7-10,16,21H,3,5,11-13H2,1-2H3,(H,22,23)/t16-,19+/m0/s1
InChIKeyCTTKPBUYQVLYND-QFBILLFUSA-N
MW409.46 g/mol
LogP1.41
Rot. Bonds7

About (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050814) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050814
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CCCCO)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C19H23NO7S/c1-19(17(22)23,28(2,25)26)12-16-13-20(18(24)27-16)15-9-7-14(8-10-15)6-4-3-5-11-21/h7-10,16,21H,3,5,11-13H2,1-2H3,(H,22,23)/t16-,19+/m0/s1
InChIKeyCTTKPBUYQVLYND-QFBILLFUSA-N
XLogP1.41
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
(2R)-N-hydroxy-3-[(5S)-3-[4-(6-hydroxyhept-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118050424
N-hydroxy-3-[3-[4-(6-methoxyhex-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118050498
(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050554
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-[4-[5-(triazol-2-yl)pent-1-ynyl]phenyl]-1,3-oxazolidin-5-yl]propanamide
CID 118050410
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050936
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-[4-[3-(oxolan-3-yl)prop-1-ynyl]phenyl]-1,3-oxazolidin-5-yl]propanamide
CID 118051006
ethyl (2R)-3-[(5S)-3-[4-(3-hydroxypropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840840
3-[3-[4-[2-(2,2-difluorocyclopropyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123633355
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050814) is (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is C[C@@](C[C@H]1CN(c2ccc(C#CCCCO)cc2)C(=O)O1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is CTTKPBUYQVLYND-QFBILLFUSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-19(17(22)23,28(2,25)26)12-16-13-20(18(24)27-16)15-9-7-14(8-10-15)6-4-3-5-11-21/h7-10,16,21H,3,5,11-13H2,1-2H3,(H,22,23)/t16-,19+/m0/s1.
What are the key properties of (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 409.46 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).